N-[3-(2-amino-4-bromophenoxy)phenyl]acetamide hydrochloride

• ChemBase ID: 20609
• Molecular Formular: C14H14BrClN2O2
• Molecular Mass: 357.63016
• Monoisotopic Mass: 355.99271738
• SMILES: c1(c(cc(cc1)Br)N)Oc1cc(NC(=O)C)ccc1.Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(cc1N)Br.Cl
• InChI: InChI=1S/C14H13BrN2O2.ClH/c1-9(18)17-11-3-2-4-12(8-11)19-14-6-5-10(15)7-13(14)16;/h2-8H,16H2,1H3,(H,17,18);1H
• InChIKey: ZSWHDOWTXUXCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-4-bromophenoxy)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[3-(2-amino-4-bromophenoxy)phenyl]acetamide hydrochloride
• Synonyms: N-[3-(2-Amino-4-bromophenoxy)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD11506384
• PubChem SID: 160983916
• PubChem CID: 46735609

CALCULATED PROPERTIES

• Acid pKa: 13.9144945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6507618
• LogD (pH = 7.4): 2.651066
• Log P: 2.65107
• Molar Refractivity: 79.485 cm^3
• Polarizability: 29.44859 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false